2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
TL;DR: 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid (CAS 313250-95-2) is a chemical compound with molecular formula C15H17N3O2S and molecular weight 303.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-benzyl-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Also Known As: BAS 00668820, AB00095315-01, 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid, 2-[4-(2-methylprop-2-enyl)-5-benzyl-1,2,4-triazol-3-ylthio]acetic acid, [5-Benzyl-4-(2-methyl-allyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
| Molecular Formula | C15H17N3O2S |
|---|---|
| Molecular Weight | 303.10 g/mol |
| LogP | 2.6217 |
| Topological Polar Surface Area | 68.01 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 303.10416 |
| Heavy Atoms | 21 |
| Complexity | 637.6232 |
Chemical Identifiers
| CAS Number | 313250-95-2 |
|---|---|
| SMILES | CC(=C)CN1C(=NN=C1SCC(=O)O)CC2=CC=CC=C2 |
Product Overview
2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid (CAS 313250-95-2), with molecular formula C15H17N3O2S and molecular weight 303.10 g/mol. IUPAC: 2-[[5-benzyl-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
Chemical Property Profile of 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
Property Insights of 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
The XLogP value of 2.6217 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid. The TPSA of 68.01 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid. Following Lipinski's Rule of Five, 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
The CAS number of 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid is 313250-95-2.
What is the molecular formula of 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
The molecular formula of 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid is C15H17N3O2S.
What is the molecular weight of 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
The molecular weight of 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid is 303.10 g/mol.
Where can I buy 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
You can request a quote for 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-((5-benzyl-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.